2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19FN4O4S — CID 2703858

IUPAC2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(N)=O)n2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C19H19FN4O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)18-22-23-19(29-10-16(21)25)24(18)13-7-5-4-6-12(13)20/h4-9H,10H2,1-3H3,(H2,21,25)
InChIKeyPJIDQQPCICSIDX-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.68
Rot. Bonds8

About 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2703858) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2703858
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(N)=O)n2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C19H19FN4O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)18-22-23-19(29-10-16(21)25)24(18)13-7-5-4-6-12(13)20/h4-9H,10H2,1-3H3,(H2,21,25)
InChIKeyPJIDQQPCICSIDX-UHFFFAOYSA-N
XLogP2.68
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2703862
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42979356
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 16577322
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
3-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 151543930
1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166345999
4-(4-bromophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150520201
1-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134136410
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2161843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2703858) is 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(N)=O)n2-c2ccccc2F)cc(OC)c1OC.
What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PJIDQQPCICSIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)18-22-23-19(29-10-16(21)25)24(18)13-7-5-4-6-12(13)20/h4-9H,10H2,1-3H3,(H2,21,25).
What are the key properties of 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2703858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).